The CONVERT Program

Conformational Optimization of Necessary Virtual Enantiomers, Rotamers and Tautomers

CONVERT is a 2D to 3D small molecules converter. This program:

  • defines the hybridization states for each atoms of this molecule on the basis of the provided bond orders;
  • estimates the nitrogen pKa's on the basis of hybridization and aromaticity;
  • identifies possible tautomers (e.g., imidazole rings) or stereoisomers (including ammonium nitrogens);
  • creates out-of-plane perturbation at all stereogenic centers;
  • adds hydrogen atoms;
  • optimizes the bond lengths, angles, and torsions on the basis of geometric rules and force field parameters;
  • carries out a conjugate gradient energy-minimization using molecular mechanics;
  • outputs all of the tautomers/isomers in a multi-mol2 file.

More details about the CONVERT program can be found in the references.